2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid

C12H16NO6P — CID 19357725

IUPAC2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1ccccn1
InChIInChI=1S/C12H16NO6P/c1-8(9(12(16)17)5-6-11(14)15)20(18,19)10-4-2-3-7-13-10/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMEHWELMZYMWSFX-UHFFFAOYSA-N
MW301.24 g/mol
LogP0.93
Rot. Bonds7

About 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid

2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid (PubChem CID 19357725) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
PubChem CID19357725
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1ccccn1
InChIInChI=1S/C12H16NO6P/c1-8(9(12(16)17)5-6-11(14)15)20(18,19)10-4-2-3-7-13-10/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMEHWELMZYMWSFX-UHFFFAOYSA-N
XLogP0.93
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
CID 70267801
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
CID 19955315
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
(4S)-4-phenyl-4-pyridin-2-ylbutanoic acid
CID 95562119
4-amino-4-pyridin-2-ylbutanoic acid
CID 55292382
1-hydroxy-1-[methyl(pyridin-2-yl)phosphoryl]propan-2-one
CID 20634527
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
2-aminopentanedioic acid;2-ethylpyridine
CID 174937923
2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
CID 19357810

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid (CID 19357725) is 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid is CC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1ccccn1.
What is the InChIKey of 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid?
The InChIKey is MEHWELMZYMWSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-8(9(12(16)17)5-6-11(14)15)20(18,19)10-4-2-3-7-13-10/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid?
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid has a molecular weight of 301.24 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid is sourced from PubChem (CID 19357725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).